Computer simulations allow for the investigation of many materials properties and processes
that are not easily accessible in the laboratory. This is particularly true in the Earth sciences …

We have performed ab initio electronic structure and total-energy calculations for bcc, fcc,
and hcp Al structures to study the equations of state, volume dependences of elastic …

The thermodynamic properties of Al, Ni, NiAl, and Ni3Al were studied using the first-
principles approach. The 0-K total energies are calculated using the ab initio plane wave …

Lattice dynamics of body-centered cubic (bcc) V b-VI b group transition metals (TM), and B 1-
type monocarbides and mononitrides of III b-VI b transition metals are studied by means of …

We propose a fully ab initio based integrated approach to determine the volume and
temperature dependent free-energy surface of nonmagnetic crystalline solids up to the …

Thermal properties of an extensive set of fcc metals (Al, Pb, Cu, Ag, Au, Pd, Pt, Rh, and Ir)
have been studied using density-functional theory in combination with the quasiharmonic …

The thermoelectric performance of materials relies substantially on the band structures that
determine the electronic and phononic transports, while the transport behaviors compete …

The molar volumes and thermal expansions of transition cubic metals were studied by
means of the Calphad approach and the Debye–Grüneisen model. Experimental data were …

A first-principles approach called the self-consistent quasiharmonic approximation (SC-
QHA) method is formulated to calculate the thermal expansion, thermomechanics, and …

We have calculated thermodynamic properties of four bcc refractory elements—V, Ta, Mo,
and W—up to the melting point with full density-functional-theory accuracy, using the …